Molecule card · MolClass #30072
3712403
3712403: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3712403Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30072
- InChIKey
- YOJJBMVDKPHKOO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1cn2ccsc2(n1))Nc4cccc3cnccc34
- Standard InChI
- InChI=1S/C16H12N4OS/c21-15(8-12-10-20-6-7-22-16(20)18-12)19-14-3-1-2-11-9-17-5-4-13(11)14/h1-7,9-10H,8H2,(H,19,21)
- Stored Murcko scaffold
- n1ccc2c(c1)cccc2N[CH]Cc3nc4sccn4c3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.11
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 3712403